1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate

C12H16N2O6 — CID 122482095

IUPAC1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCC1NC(=O)N(C)C1=O
InChIInChI=1S/C12H16N2O6/c1-7(2)20-10(16)5-4-9(15)19-6-8-11(17)14(3)12(18)13-8/h4-5,7-8H,6H2,1-3H3,(H,13,18)/b5-4+
InChIKeyUCALTVNOXUCLPF-SNAWJCMRSA-N
MW284.27 g/mol
LogP-0.41
Rot. Bonds5

About 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 122482095) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID122482095
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCC1NC(=O)N(C)C1=O
InChIInChI=1S/C12H16N2O6/c1-7(2)20-10(16)5-4-9(15)19-6-8-11(17)14(3)12(18)13-8/h4-5,7-8H,6H2,1-3H3,(H,13,18)/b5-4+
InChIKeyUCALTVNOXUCLPF-SNAWJCMRSA-N
XLogP-0.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122482166
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate
CID 122482361
1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122447609
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122607108
1-O-[(2-methylidene-4-oxo-1H-pyrimidin-6-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122463754
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 122482095) is 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OCC1NC(=O)N(C)C1=O.
What is the InChIKey of 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is UCALTVNOXUCLPF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-7(2)20-10(16)5-4-9(15)19-6-8-11(17)14(3)12(18)13-8/h4-5,7-8H,6H2,1-3H3,(H,13,18)/b5-4+.
What are the key properties of 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 284.27 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 122482095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).